MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03510093

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

O(C)c1cc(NC2CC[NH+](CC2)Cc2ccccc2)ccc1

InChI:

InChI=1/C19H24N2O/c1-22-19-9-5-8-18(14-19)20-17-10-12-21(13-11-17)15-16-6-3-2-4-7-16/h2-9,14,17,20H,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7142 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -3.4255	SlogP: 2.621	Reactive groups: 0

Topological Properties
Globularity: 0.0742958	Sterimol/B1: 3.21254	Sterimol/B2: 3.86364	Sterimol/B3: 4.93131
Sterimol/B4: 5.12742	Sterimol/L: 18.2926

Surface and Volume Properties
Accessible surface: 589.796	Positive charged surface: 428.84	Negative charged surface: 160.956	Volume: 322.625
Hydrophobic surface: 550.069	Hydrophilic surface: 39.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03510092
PUBCHEM-ZINC06043642